3-(propan-2-yl)piperazin-2-one

• ChemBase ID: 269719
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: C1(=O)C(NCCN1)C(C)C
• Canonical SMILES: CC(C1NCCNC1=O)C
• InChI: InChI=1S/C7H14N2O/c1-5(2)6-7(10)9-4-3-8-6/h5-6,8H,3-4H2,1-2H3,(H,9,10)
• InChIKey: CMYZSPVNMZJMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 3-isopropylpiperazin-2-one
• Synonyms: 3-(propan-2-yl)piperazin-2-one; 3-ISOPROPYL-PIPERAZIN-2-ONE; 3-isopropylpiperazin-2-one

Database IDs

• CAS Number: 856845-64-2
• MDL Number: MFCD00267762
• PubChem SID: 164325629
• PubChem CID: 44890815

CALCULATED PROPERTIES

• Acid pKa: 14.661673
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9437897
• LogD (pH = 7.4): -0.33831966
• Log P: -0.013427191
• Molar Refractivity: 39.0174 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.649

Product Information

• Purity: 95%; 98%